LennardJones.h

Go to the documentation of this file.

#ifndef MOLECULARMECHANICS_LENNARDJONES_H
#define MOLECULARMECHANICS_LENNARDJONES_H

#include <Utils/Math/AutomaticDifferentiation/Second1D.h>

namespace Scine {
namespace MolecularMechanics {
class LennardJones {
 public:
  LennardJones(double aij, double bij);
  LennardJones();
  bool hasParameters() const;
  Utils::AutomaticDifferentiation::Second1D getInteraction(double distance) const;

 private:
  double aij_;
  double bij_;
  bool parametersAreAvailable_;
};

} // namespace MolecularMechanics
} // namespace Scine

#endif // MOLECULARMECHANICS_LENNARDJONES_H